cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C39H55N6O9P — CID 156835390

About cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835390) has the molecular formula C39H55N6O9P and a molecular weight of 782.88 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835390
• Molecular Formula: C39H55N6O9P
• Molecular Weight: 782.88 g/mol
• Exact Mass: 782.38
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCCCCCCCCCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C39H55N6O9P/c1-3-4-5-6-7-8-9-10-17-22-33(46)43-37-32-24-23-31(45(32)42-27-41-37)35-34(47)36(48)39(25-40,53-35)26-51-55(50,54-30-20-15-12-16-21-30)44-28(2)38(49)52-29-18-13-11-14-19-29/h12,15-16,20-21,23-24,27-29,34-36,47-48H,3-11,13-14,17-19,22,26H2,1-2H3,(H,44,50)(H,41,42,43,46)/t28-,34-,35-,36-,39+,55-/m0/s1
• InChIKey: MBMYTVDAZUHXEM-FHWDNZRHSA-N
• XLogP: 6.70
• TPSA: 206.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.88
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835390) is cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MBMYTVDAZUHXEM-FHWDNZRHSA-N. The full InChI is InChI=1S/C39H55N6O9P/c1-3-4-5-6-7-8-9-10-17-22-33(46)43-37-32-24-23-31(45(32)42-27-41-37)35-34(47)36(48)39(25-40,53-35)26-51-55(50,54-30-20-15-12-16-21-30)44-28(2)38(49)52-29-18-13-11-14-19-29/h12,15-16,20-21,23-24,27-29,34-36,47-48H,3-11,13-14,17-19,22,26H2,1-2H3,(H,44,50)(H,41,42,43,46)/t28-,34-,35-,36-,39+,55-/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 782.88 g/mol, XLogP of 6.70, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).